chempirical

2-(2,4-Difluorobenzoyl)-3-(dimethylamino)acrylonitrile

C12H10F2N2OCAS 138716-60-6236.22 g/mol

Open in Covalent MOL file
NNOFF
AlkeneAryl halideKetoneNitrileTertiary amine

Properties

Molecular formula
C12H10F2N2O
Molar mass
236.22 g/mol
Exact mass
236.0761 Da
logP
2.12Crippen estimate
Polar surface area
44.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
138716-60-6
SMILES
CN(C)/C=C(\C#N)/C(=O)C1=C(C=C(C=C1)F)F
InChIKey
LBVXYAHPDWCZGR-BQYQJAHWSA-N
InChI
InChI=1S/C12H10F2N2O/c1-16(2)7-8(6-15)12(17)10-4-3-9(13)5-11(10)14/h3-5,7H,1-2H3/b8-7+

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-(2,4-Difluorobenzoyl)-3-(dimethylamino)acrylonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(2,4-Difluorophenyl)ethanone364-83-043 % similar (2,4-Difluorophenyl)phenylmethanone85068-35-542 % similar Methyl 2,4-difluorobenzoate106614-28-241 % similar 1-(2,4-Difluorophenyl)-1-propanone85068-30-041 % similar 2,4-Difluorobenzoic acid1583-58-040 % similar 2,4-Difluorobenzoyl chloride72482-64-540 % similar Ethyl 2,4-difluorobenzoate108928-00-338 % similar 2-Bromo-2',4'-difluoroacetophenone102429-07-238 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook